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Orbital projection tests #285
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Commits on Jun 4, 2024
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Make new driver to check input (#247)
* clean up/reorganize main.cc * use shared_ptr in class MGmol
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Add possible periodic dimensions to xyz2in.py (#249)
* Add possible periodic dimensions to xyz2in.py
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Commits on Jun 6, 2024
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Exit with failure if density off by more than 2% (#251)
* Exit with failure if density off by more than 2% * adapt SiH4 test to catch that * fix bug in DFTsolver that was leading to wrong density
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* add example driver, showing use of MGmol as a force/energy computational engine * clean up related functions in class Ions
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Commits on Jun 14, 2024
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Commits on Jul 20, 2024
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Commits on Jul 22, 2024
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Commits on Jul 29, 2024
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Commits on Jul 30, 2024
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Print out eigenvalues out of MVP solver (#262)
Previously, the wrong eigenvalues (0) were printed out because eigenvalues outside solver were not up-to-date.
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Commits on Jul 31, 2024
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Commits on Aug 1, 2024
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Fix and test EnergyAndForces interface (#266)
* Atomic potentials were not updated when atomic positions were changed * Added test to make sure energies and forces are the same after positions move by one mesh spacing
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Commits on Aug 8, 2024
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Add new functionality to compute energy and forces (#267)
* use specified initial conditions for wavefunctions
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Commits on Aug 12, 2024
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Add functionality to compute energy and forces (#270)
* use specified wavefunctions as solution, with unknown DM
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Commits on Sep 19, 2024
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Commits on Sep 22, 2024
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Commits on Sep 23, 2024
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Commits on Oct 12, 2024
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Commits on Oct 16, 2024
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Commits on Oct 18, 2024
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